PubChemLite - 30-carboxy-(nonacosa-7z-enyl) oleate (C48H90O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C48H90O4/c1-2-3-4-5-6-7-8-9-23-27-30-33-36-39-42-45-48(51)52-46-43-40-37-34-31-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-24-26-29-32-35-38-41-44-47(49)50/h9,23,25,28H,2-8,10-22,24,26-27,29-46H2,1H3,(H,49,50)/b23-9-,28-25-

InChIKey

SWHCUTORUNJHSL-NQKHLBLLSA-N

Compound name

(Z)-30-[(Z)-octadec-9-enoyl]oxytriacont-23-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	731.69118	289.0
[M+Na]+	753.67312	292.6
[M-H]-	729.67662	269.6
[M+NH4]+	748.71772	288.9
[M+K]+	769.64706	297.9
[M+H-H2O]+	713.68116	287.2
[M+HCOO]-	775.68210	290.2
[M+CH3COO]-	789.69775	289.6
[M+Na-2H]-	751.65857	268.4
[M]+	730.68335	287.8
[M]-	730.68445	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.69118

289.0

[M+Na]+

753.67312

292.6

[M-H]-

729.67662

269.6

[M+NH4]+

748.71772

288.9

[M+K]+

769.64706

297.9

[M+H-H2O]+

713.68116

287.2

[M+HCOO]-

775.68210

290.2

[M+CH3COO]-

789.69775

289.6

[M+Na-2H]-

751.65857

268.4

[M]+

730.68335

287.8

[M]-

730.68445

287.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

30-carboxy-(nonacosa-7z-enyl) oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe